(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine

C22H23N5OS — CID 7993407

About (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine

(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine (PubChem CID 7993407) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
• PubChem CID: 7993407
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
• SMILES: CN(C)[C@H](CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1ccco1
• InChI: InChI=1S/C22H23N5OS/c1-27(2)16(17-8-5-11-28-17)13-24-21-19-15-7-3-9-18(15)29-22(19)26-20(25-21)14-6-4-10-23-12-14/h4-6,8,10-12,16H,3,7,9,13H2,1-2H3,(H,24,25,26)/t16-/m1/s1
• InChIKey: GCSHYHBRMWJLMK-MRXNPFEDSA-N
• XLogP: 4.55
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?

The IUPAC name of (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine (CID 7993407) is (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine.

What is the SMILES notation for (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?

The canonical SMILES for (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine is CN(C)[C@H](CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1ccco1.

What is the InChIKey of (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?

The InChIKey is GCSHYHBRMWJLMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-27(2)16(17-8-5-11-28-17)13-24-21-19-15-7-3-9-18(15)29-22(19)26-20(25-21)14-6-4-10-23-12-14/h4-6,8,10-12,16H,3,7,9,13H2,1-2H3,(H,24,25,26)/t16-/m1/s1.

What are the key properties of (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?

(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine has a molecular weight of 405.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine is sourced from PubChem (CID 7993407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).